GENERAL INFO

Title: 000012486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -283.008584841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3207 -88.4227 -97.3713 -0.0001 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -283.008584841 Eh
Zero-point correction 0.058037 Eh
Thermal correction to Energy 0.068515 Eh
Thermal correction to Enthalpy 0.069459 Eh
Thermal correction to Gibbs Free Energy 0.017471 Eh
Sum of electronic and zero-point Energies -282.950548 Eh
Sum of electronic and thermal Energies -282.940070 Eh
Sum of electronic and thermal Enthalpies -282.939126 Eh
Sum of electronic and thermal Free Energies -282.991114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3207 -88.4227 -97.3713 -0.0001 0.0001 -0.0002

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